Molecule

ID:74639

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₄OS
Molecular Mass
248.30418
Exact Mass
248.07318202
Charge
0
InChI
InChI=1S/C11H12N4OS/c1-5-3-6(2)8-7(4-5)9(10(16)13-8)14-15-11(12)17/h3-4H,1-2H3,(H3,12,15,17)(H,13,14,16)
InChIKey
CGOGBICOUNQHKA-UHFFFAOYSA-N
Canonic Smiles
NC(=S)N/N=C\1/C(=O)Nc2c1cc(C)cc2C
Isomeric Smiles
N1C(=O)/C(=N/NC(=S)N)/c2c1c(cc(c2)C)C
Calculated Properties
JChem
Acid pKa
10.149313
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
1.9579098
LogD (pH = 7.4)
1.957209
Log P
1.9579226
Molar Refractivity
72.148
Polarizability
26.272158
Polar Surface Area
79.51
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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